CID 162419

40615-39-2

Structural Information

Molecular Formula
C31H32N2O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1
InChIKey
UBTJZUKVKGZHAD-UPRLRBBYSA-N
Compound name
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

477
Patents

544.22095 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.22823 232.7
[M+Na]+ 567.21017 247.4
[M+NH4]+ 562.25477 236.1
[M+K]+ 583.18411 243.1
[M-H]- 543.21367 240.3
[M+Na-2H]- 565.19562 240.8
[M]+ 544.22040 237.0
[M]- 544.22150 237.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe